7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H24ClNO6 — CID 4972905

About 7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4972905) has the molecular formula C28H24ClNO6 and a molecular weight of 505.95 g/mol. Its IUPAC name is 7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4972905
• Molecular Formula: C28H24ClNO6
• Molecular Weight: 505.95 g/mol
• Exact Mass: 505.13
• IUPAC Name: 7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: COc1ccc(CCN2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3C2c2cccc(O)c2)cc1OC
• InChI: InChI=1S/C28H24ClNO6/c1-15-11-22-19(14-20(15)29)26(32)24-25(17-5-4-6-18(31)13-17)30(28(33)27(24)36-22)10-9-16-7-8-21(34-2)23(12-16)35-3/h4-8,11-14,25,31H,9-10H2,1-3H3
• InChIKey: GIRLYCHUPNYYEQ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.95
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4972905) is 7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1ccc(CCN2C(=O)c3oc4cc(C)c(Cl)cc4c(=O)c3C2c2cccc(O)c2)cc1OC.

What is the InChIKey of 7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is GIRLYCHUPNYYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClNO6/c1-15-11-22-19(14-20(15)29)26(32)24-25(17-5-4-6-18(31)13-17)30(28(33)27(24)36-22)10-9-16-7-8-21(34-2)23(12-16)35-3/h4-8,11-14,25,31H,9-10H2,1-3H3.

What are the key properties of 7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 505.95 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4972905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).